(3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one

C22H25NO5 — CID 67833738

IUPAC(3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@H]([C@H](C)O)[C@H]2[C@H]2COC(c3ccccc3)O2)cc1
InChIInChI=1S/C22H25NO5/c1-14(24)19-20(18-13-27-22(28-18)16-6-4-3-5-7-16)23(21(19)25)12-15-8-10-17(26-2)11-9-15/h3-11,14,18-20,22,24H,12-13H2,1-2H3/t14-,18+,19+,20+,22?/m0/s1
InChIKeyNNWBUIRTRIOEFD-JJTBBGGASA-N
MW383.44 g/mol
LogP2.52
Rot. Bonds6

About (3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one

(3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one (PubChem CID 67833738) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
PubChem CID67833738
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@H]([C@H](C)O)[C@H]2[C@H]2COC(c3ccccc3)O2)cc1
InChIInChI=1S/C22H25NO5/c1-14(24)19-20(18-13-27-22(28-18)16-6-4-3-5-7-16)23(21(19)25)12-15-8-10-17(26-2)11-9-15/h3-11,14,18-20,22,24H,12-13H2,1-2H3/t14-,18+,19+,20+,22?/m0/s1
InChIKeyNNWBUIRTRIOEFD-JJTBBGGASA-N
XLogP2.52
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one (CID 67833738) is (3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one is COc1ccc(CN2C(=O)[C@H]([C@H](C)O)[C@H]2[C@H]2COC(c3ccccc3)O2)cc1.
What is the InChIKey of (3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
The InChIKey is NNWBUIRTRIOEFD-JJTBBGGASA-N. The full InChI is InChI=1S/C22H25NO5/c1-14(24)19-20(18-13-27-22(28-18)16-6-4-3-5-7-16)23(21(19)25)12-15-8-10-17(26-2)11-9-15/h3-11,14,18-20,22,24H,12-13H2,1-2H3/t14-,18+,19+,20+,22?/m0/s1.
What are the key properties of (3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
(3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one has a molecular weight of 383.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(1S)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one is sourced from PubChem (CID 67833738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).